Revision
561 -
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Modified
Fri Jun 20 20:29:36 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 32642 byte(s)
Diff to
previous 558
Most of the integrator and NVT seem to be working now.
Revision
558 -
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Modified
Thu Jun 19 19:21:23 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 31983 byte(s)
Diff to
previous 557
finished the basics of the integrator and SimSetup.cpp
Revision
557 -
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Modified
Thu Jun 19 19:11:53 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 31945 byte(s)
Diff to
previous 555
doing some work on SimSetup to clean it up / get it to work with the new Integrator.
Revision
555 -
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Modified
Tue Jun 17 21:56:15 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 31242 byte(s)
Diff to
previous 504
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex
some work on the integrator. ( incomplete)
Revision
504 -
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Modified
Thu Apr 17 21:54:18 2003 UTC
(21 years, 4 months ago)
by
mmeineke
File length: 31304 byte(s)
Diff to
previous 491
fixed up sysBuild to where it should now build our systems
Revision
491 -
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Modified
Fri Apr 11 18:46:37 2003 UTC
(21 years, 4 months ago)
by
mmeineke
File length: 31408 byte(s)
Diff to
previous 490
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
Revision
487 -
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Modified
Thu Apr 10 16:27:21 2003 UTC
(21 years, 4 months ago)
by
mmeineke
File length: 31028 byte(s)
Diff to
previous 483
fixed a n mpi init bug in SimSetup. caused a miscalculation of nLocal.
Revision
466 -
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Modified
Mon Apr 7 14:30:36 2003 UTC
(21 years, 4 months ago)
by
gezelter
File length: 29095 byte(s)
Diff to
previous 443
Added ExtendedSystem infrastructure for NPT and NVT calculations
Revision
443 -
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Modified
Wed Apr 2 22:19:03 2003 UTC
(21 years, 4 months ago)
by
mmeineke
File length: 28017 byte(s)
Diff to
previous 438
dipoles mostly work, but there is a memory leak somewhere.
Revision
435 -
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Modified
Fri Mar 28 19:33:37 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 27960 byte(s)
Diff to
previous 434
fixed a bug where the Excludes were not being created properly
Revision
431 -
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Modified
Thu Mar 27 22:16:27 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 27796 byte(s)
Diff to
previous 429
fixed a bug where excludes were not being initialized
Revision
422 -
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Modified
Thu Mar 27 19:21:42 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 27745 byte(s)
Diff to
previous 420
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
Revision
420 -
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Modified
Thu Mar 27 17:32:03 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 27388 byte(s)
Diff to
previous 414
LJ_FF has been converted to the new Molecule model. TraPPE_Ex is currently being updated.
SimSetups routines are writtten, but not yet called.
Revision
414 -
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Modified
Wed Mar 26 22:02:36 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 35191 byte(s)
Diff to
previous 412
the skeleton for making the molecules is in place. ForceField needs to be updated next.
Revision
412 -
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Modified
Wed Mar 26 21:50:33 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 34732 byte(s)
Diff to
previous 407
still working on the SimSetup routine. also fixed some things in Exclude.hpp
Revision
407 -
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Modified
Wed Mar 26 20:22:02 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 31453 byte(s)
Diff to
previous 394
I'm overhauling the molecule class to contain it's own bonds, bends, and torsions.
may god have mercy on my soul.
Revision
394 -
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Modified
Mon Mar 24 21:55:34 2003 UTC
(21 years, 5 months ago)
by
gezelter
File length: 28848 byte(s)
Diff to
previous 378
electrostatic changes for dipole / RF separation